FMO DATABASE

FMODB ID: KG9N3

Calculation Name: 3I3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I3U

Chain ID: A

ChEMBL ID:

UniProt ID: F9UPN6

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-621698.536831
FMO2-HF: Nuclear repulsion	586103.3967
FMO2-HF: Total energy	-35595.140131
FMO2-MP2: Total energy	-35700.097704

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-40.942	-38.268	9.85	-5.352	-7.173	0.06

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : -0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LYS	1	0.979	0.978	3.765	-1.304	-0.089	0.006	-0.439	-0.782	0.000
4	A	5	LYS	1	0.899	0.958	1.825	-39.041	-38.808	9.528	-4.533	-5.228	0.062
5	A	6	ILE	0	0.040	0.015	2.751	-0.634	0.478	0.317	-0.374	-1.055	-0.002
6	A	7	GLU	-1	-0.880	-0.922	5.124	-0.276	-0.162	-0.001	-0.006	-0.108	0.000
7	A	8	LEU	0	-0.006	0.003	7.488	0.342	0.342	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.042	-0.042	5.988	0.105	0.105	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.002	-0.012	8.529	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.018	0.009	10.746	0.096	0.096	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.035	0.001	12.443	0.058	0.058	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.007	-0.018	11.731	0.025	0.025	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.084	-0.019	14.956	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.015	0.009	16.933	0.013	0.013	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.072	-0.038	17.668	0.032	0.032	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.017	0.019	20.442	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.824	-0.910	22.755	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	19	HIS	0	0.015	-0.005	23.850	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.020	-0.012	26.418	0.016	0.016	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.013	-0.030	26.037	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.004	0.005	27.850	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.004	-0.020	30.305	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.026	0.030	31.186	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.761	-0.876	32.271	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.017	0.001	34.066	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.075	-0.030	35.644	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.102	-0.052	36.067	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.009	-0.011	37.904	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.089	-0.048	36.675	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.001	0.017	36.653	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.833	0.911	30.403	0.112	0.112	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.029	0.011	27.469	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.008	0.005	32.753	0.005	0.005	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.021	-0.020	31.634	0.007	0.007	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.002	0.004	31.976	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.827	-0.914	32.421	0.124	0.124	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.015	0.004	30.184	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.862	0.938	33.130	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.013	-0.007	34.636	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.001	0.012	36.889	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	51	LYS	1	1.017	1.005	36.411	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	52	GLY	0	-0.078	-0.042	37.617	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.049	0.017	36.024	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	54	ILE	0	0.032	0.013	37.117	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.004	0.013	37.132	0.006	0.006	0.000	0.000	0.000	0.000
46	A	56	MET	0	0.016	0.015	35.385	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	57	PRO	0	0.002	0.002	35.070	0.008	0.008	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.077	0.037	32.177	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	59	LYS	1	0.749	0.868	33.947	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	60	ASP	-1	-0.820	-0.906	36.429	0.104	0.104	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.014	0.008	31.723	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.009	-0.001	35.010	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.011	-0.017	36.383	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.750	0.838	39.175	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.003	0.013	35.044	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	66	GLY	0	-0.008	-0.005	37.762	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.832	-0.893	40.248	0.036	0.036	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.076	-0.016	34.148	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.722	-0.856	37.413	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	70	PRO	0	-0.037	-0.030	35.001	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.035	-0.010	34.998	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.774	0.880	34.470	0.025	0.025	0.000	0.000	0.000	0.000
63	A	73	THR	0	0.001	0.001	27.995	0.003	0.003	0.000	0.000	0.000	0.000
64	A	74	TYR	0	-0.010	-0.003	30.262	0.006	0.006	0.000	0.000	0.000	0.000
65	A	75	VAL	0	0.019	0.005	26.907	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	76	VAL	0	-0.014	-0.002	26.671	0.007	0.007	0.000	0.000	0.000	0.000
67	A	77	TYR	0	-0.008	-0.004	27.538	0.010	0.010	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.727	-0.840	26.226	0.270	0.270	0.000	0.000	0.000	0.000
69	A	79	TRP	0	-0.008	-0.019	28.287	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	80	THR	0	-0.067	-0.034	26.652	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.025	-0.019	25.567	0.015	0.015	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.026	0.001	22.547	0.044	0.044	0.000	0.000	0.000	0.000
73	A	83	THR	0	-0.068	-0.057	22.946	0.038	0.038	0.000	0.000	0.000	0.000
74	A	84	THR	0	0.059	0.007	24.562	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.019	0.004	26.054	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	86	GLY	0	0.044	0.031	26.452	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.862	0.919	20.262	-0.337	-0.337	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.032	-0.027	24.568	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.022	0.001	27.373	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	90	LEU	0	0.032	0.035	22.199	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	91	LEU	0	0.017	0.012	23.615	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.036	-0.013	25.928	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.004	-0.004	28.376	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	94	LEU	0	0.032	0.001	22.817	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.100	-0.061	26.960	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	96	ALA	0	-0.063	-0.034	28.397	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	97	GLY	0	0.002	0.014	29.566	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.057	-0.023	30.180	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.804	-0.867	25.842	-0.150	-0.150	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.037	-0.040	26.227	0.006	0.006	0.000	0.000	0.000	0.000
91	A	101	TYR	0	-0.032	-0.034	21.432	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.847	-0.903	22.662	0.251	0.251	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.027	-0.025	23.480	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.005	0.005	21.076	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)